N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride

C25H29Cl2NO2 — CID 17211455

IUPACN-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCOc1cc(Cl)cc(CNC(C)CCc2ccccc2)c1OCc1ccccc1.Cl
InChIInChI=1S/C25H28ClNO2.ClH/c1-19(13-14-20-9-5-3-6-10-20)27-17-22-15-23(26)16-24(28-2)25(22)29-18-21-11-7-4-8-12-21;/h3-12,15-16,19,27H,13-14,17-18H2,1-2H3;1H
InChIKeyDDQFDTUWVZHPRL-UHFFFAOYSA-N
MW446.42 g/mol
LogP6.46
Rot. Bonds10

About N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride

N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride (PubChem CID 17211455) has the molecular formula C25H29Cl2NO2 and a molecular weight of 446.42 g/mol. Its IUPAC name is N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
PubChem CID17211455
Molecular FormulaC25H29Cl2NO2
Molecular Weight446.42 g/mol
Exact Mass445.16
IUPAC NameN-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCOc1cc(Cl)cc(CNC(C)CCc2ccccc2)c1OCc1ccccc1.Cl
InChIInChI=1S/C25H28ClNO2.ClH/c1-19(13-14-20-9-5-3-6-10-20)27-17-22-15-23(26)16-24(28-2)25(22)29-18-21-11-7-4-8-12-21;/h3-12,15-16,19,27H,13-14,17-18H2,1-2H3;1H
InChIKeyDDQFDTUWVZHPRL-UHFFFAOYSA-N
XLogP6.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 51988416
(2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51988848
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210688
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 17208332
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211113
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 17211116
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66529561
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211095
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211413
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66534366
N'-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215795
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51991602

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride?
The IUPAC name of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride (CID 17211455) is N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride.
What is the SMILES notation for N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride?
The canonical SMILES for N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride is COc1cc(Cl)cc(CNC(C)CCc2ccccc2)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride?
The InChIKey is DDQFDTUWVZHPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO2.ClH/c1-19(13-14-20-9-5-3-6-10-20)27-17-22-15-23(26)16-24(28-2)25(22)29-18-21-11-7-4-8-12-21;/h3-12,15-16,19,27H,13-14,17-18H2,1-2H3;1H.
What are the key properties of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride?
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride has a molecular weight of 446.42 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride is sourced from PubChem (CID 17211455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).